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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthesis and Structure–Activity Characterization of a Single-Site MoO 2 Catalytic Center Anchored on Reduced Graphene Oxide

Molecularly derived single-site heterogeneous catalysts can bridge the understanding and performance gaps between conventional homogeneous and heterogeneous catalysis, guiding the rational design of next-generation catalysts. While impressive advances have been made with well-defined oxide supports, the structural complexity of other supports and the nature of the grafted surface species present an intriguing challenge. In this study, single-site Mo(=O) 2 species grafted onto reduced graphene oxide (rGO/MoO 2 ) are characterized by XPS, DRIFTS, powder XRD, N 2 physisorption, NH 3 -TPD, aqueous contact angle, active site poisoning assay, Mo EXAFS, model compound single-crystal XRD, DFT, and catalytic performance. NH 3 -TPD reveals that the anchored MoO 2 moiety is not strongly acidic, while Mo 3d 5/2 XPS assigns the oxidation state as Mo(VI), and XRD shows little rGO periodicity change on MoO 2 grafting. Contact angle analysis shows that MoO 2 grafting consumes rGO surface polar groups, yielding a more hydrophobic surface. The rGO/MoO 2 DRIFTS assigns features at 959 and 927 cm –1 to the symmetric and antisymmetric Mo=O stretching modes, respectively, of an isolated cis-(O=Mo=O) moiety, in agreement with DFT computation. Moreover, the Mo EXAFS rGO/MoO 2 structural data are consistent with isolated (C–O) 2– Mo(=O) 2 species having two Mo=O bonds and two Mo–O bonds at distances of 1.69(3) and 1.90(3) Å, respectively. rGO/MoO 2 is also more active than the previously reported AC/MoO 2 catalyst, with reductive carbonyl coupling TOFs approaching 1.81 × 10 3 h –1 . rGO/MoO 2 is environmentally robust and multiply recyclable with 69 ± 2% of the Mo sites catalytically significant. Altogether, rGO/MoO 2 is a structurally well-defined and versatile single-site Mo(VI) dioxo heterogeneous catalytic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electron Microscopy Approaches to Unraveling the Structure of Amorphous Materials

Determining atomic structures in crystalline materials—where atoms are arranged in rigid, periodic lattices—has been highly successful using probes such as electrons, X-rays, and neutrons. In contrast, amorphous materials, despite their ubiquity and technological importance, remain far more challenging to characterize with comparable accuracy and precision. This review highlights existing, emerging, and potential (scanning) transmission electron microscopy ((S)TEM) techniques for probing short- and medium-range order in amorphous materials. Approaches ranging from high-resolution (S)TEM imaging and selected electron diffraction pattern to four-dimensional STEM (4D-STEM) based pair distribution function, fluctuation electron microscopy, tomography, ptychography, and spectroscopic methods are discussed, emphasizing their ability to provide complementary insights across multiple length scales—from sub-angstrom local environments to nanometer-scale correlations. Here, we further explore the promise of multimodal and correlative strategies, as well as the growing role of machine learning and physics-informed AI in enabling real-time, quantitative interpretation of complex structural signatures. Together, these advances point toward a future where electron microscopy not only reveals the hidden order in amorphous systems but also establishes robust structure–property relationships, paving the way for materials innovation in disordered matter.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene

The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li~ 0.5 NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state 7 Li and 11 B NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of Li~ 0.5 NiB and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB] 2 and Li[NiB] 3 compositions. The crystal structure of Li~ 0.5 NiB is best described as an intergrowth of the ordered single [NiB], double [NiB] 2 , or triple [NiB] 3 layers alternating with single Li layers; this explains its structural complexity. Here, the formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperatureindependent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li~ 0.5 NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Fabric geometry distortion during composites processing

Waviness and tow misalignment are often cited as possible causes of data scatter and lower compression stiffness and strength in textile composites. Strength differences of as much as 40 percent have been seen in composites that appear to have the same basic material and structural properties -- i.e., yarn orientation, yarn size, interlacing geometry. Fabric geometry distortion has been suggested as a possible reason for this discrepancy, but little quantitative data or substantial evidence exists. The focus of this research is to contribute to the present understanding of the causes and effects of geometric distortion in textile composites. The initial part of the study was an attempt to gather qualitative information on a variety of textile structures. Existing and new samples confirmed that structures with a significant direction presence would be more susceptible to distortion due to the compaction process. Thus, uniweaves (fiber vol frac: 54-72 percent) biaxial braids (vf: 34-58 percent) demonstrated very little fabric geometry distortion. In stitched panels, only slight buckling of z-direction stitches was observed, primarily near the surface. In contrast, for structures with high compaction ratios -- e.g., large cylindrical yarns (2.5:1) orpowder towpreg (4:1) -- there were visible distortions where previously smooth and periodic undulations were transformed to abrupt changes in direction. A controlled study of the effect of forming pressure on distortion was conducted on type 162 glass plain weave fabrics. Panels (6 x 6 in) were produced via a resin infusion type setup, but with an EPON 815 epoxy resin. Pressures ranging from hand layup to 200 psi were used (vf: 34-54 percent). Photomicrographs indicated that at pressures up to 50 psi, large changes in thickness were due primarily to resin squeeze out. At higher pressures, when intimate contact was made between the layers, there was some tow flattening and in-plane shifting to optimize nesting. However, even at 200 psi the period and amplitude of the tow undulation remained constant, suggesting that for this relatively fine fabric, distortions from compaction were not a problem. Because of the interest in using larger tows (to reduce cost) and more complex structures, tests were also run on 2D triaxial glass braid (113 yd/lb at 0, 225 yd/lb at +/- 45). Forming pressures of 20, 50, 200, and 500 psi were used, and short block compression tests were run. The 500 psi specimen had a 10 percent decrease in modulus and an almost 50 percent decrease in strength (vs. 20 psi). Because the total fiber wgt/panel was kept constant, the thickness varied from 0.32 to 0.22 in (49-70 percent vf). Yet, the strength value is clearly below what would be expected, even with the decrease in thickness. Photomicrographs of these samples will be taken to determine if more fabric distortion exists in the 500 psi specimens. Finally, because the ultimate goal is to be able to predict and control distortion in a variety of textile structures, a model compaction test was developed to directly measure the deformation of the tows during compaction. Layers of dry glass fabric were placed in a mold with a clear plexiglass window. The yarn amplitude and period was then calculated using image analysis of the videotaped deformation. Preliminary tests demonstrated the feasibility of this technique for simple fabrics with large tows.

Chen, Julie↗
NASA NTRS1991

Accretion dynamics and polarized X-ray emission of magnetized neutron stars

The basic ideas of accretion onto magnetized neutron stars are outlined. These are applied to a simple model of the structure of the plasma mound sitting at the magnetic poles of such a star, in which upward diffusion of photons is balanced by their downward advection. This steady flow model of the plasma's dynamical state is used to compute the emission of polarized X-raysfrom the optically thick, birefringent medium. The linear polarization of the continuum radiation emerging from the quasi-static mound is found to be as much as 40 percent at some rotation phases, but is insensitive to the geometry of the accretion flow. The role of the accretion shock, whose detailed polarimetric and spectral characteristics have yet to be calculated, is emphasized as the final determinant of the properties of the emerging X-rays. Some results describing the fully time dependent dynamics of the flow are also presented. In particular, steady flow onto a neutron star is shown to exhibit formation of 'photon bubbles', regions of greatly reduced plasma density filled with radiation which form and rise on millisecond time scale. The possible role of these complex structures in the flow for the formation of the emergent spectrum is briefly outlined.

Arons, Jonathan↗
DOE OSTI2020

Software-Defined Ultrasonic Communication System Based on Time-reversal Signal Processing

Ultrasonic communication through solid channels suffers from channel dispersion, attenuation, and multipath effect. For example, in elbow shape pipes or complex structures, the elastic waves are reflected and reverberated in multipath resulting in a major dispersion of the signals. In solid channels such as flat bar, multipath propagation is the main reason for bit-wavelet spreading and intersymbol interference (ISI). The conventional modulation method like OOK (on-off-keying) or PSK (phase-shift-keying) fails to provide a useful Signal-to-Noise Ratio (SNR). Time-reversal (TR) signal processing method is a promising technique that can compress the spreading of the bit-wavelet and strengthen the peak signal energy on the receiver. In this study, Finite Element Analysis (FEA) using ABAQUS software tools is used to characterize the bit-wavelet spreading effect caused by dispersive communication channels. Also, this study presents the impact of TR ultrasonic communication as a function of excitation pulse width, channel length, and carrier frequency through a flat-bar channel. A Software-Defined System-on-Chip (SD-SoC) platform is examined as a viable solution for the low-complexity and energy-efficient ultrasonic communication system. The proposed TR based SD-SoC ultrasonic communication system can make full use of signal dispersion for peak performance by minimizing the ISI within a dispersive and reverberant metal channel.

FEM simulation↗
DOE OSTI2021

Tailored Fiber Placement for Complex Preforms

Tailored Fiber Placement (TFP) offers a novel approach to optimize fiber architecture for the fabrication of complex, structural parts not traditionally suitable for advanced composites. This technology not only offers new routes for weight reduction via metal substitution, it also offers cost reduction through minimization of material scrap and reduced labor. This reduction in component weight leads to increased fuel efficiency, and reduced production energy consumption, thereby, helping to achieve the stated IACMI technical goals. This technology leverages centuries of manufacturing development in support of the textile and embroidery industry. One major drawback to this technology is the lack of commercial or non- proprietary structural performance data and robust analytical tools used to optimize fiber architecture and predict performance. This project was structured to utilize common sub-element features to validate analytical performance tools, generate performance data, and gather cost and performance data on components of interest. This project was designed to give industry sponsors the confidence and ability to take full advantage of TFP to fabricate primary, highly loaded structure and integrate features such as metallic fasteners. The project focused principally on the use of high strength carbon fiber, such as T700, and the use of aerospace epoxy resin matrix to primarily support development of new composite applications in vehicle, aerospace, and industrial markets. This project applied previously developed analytical tools to predict the performance of TFP produced parts. This work focused on developing the pipeline to characterize material in order to accurately predict component performance when modifying the TFP print paths and stitch density. This focused on experimental characterization via standardized ASTM testing, alongside experimental testing of more representative service components by testing curved beam strength, beam shear performance, a large scale TFP lug, and ultimately designing a fully TFP clip bracket that reduced weight and cost compared to a traditional metallic component. The new knowledge gained from this program included: 1) development and demonstration of novel analytical tools applied to analysis of TFP preforms; 2) development and demonstration of a building block approach using coupons and sub-elements to optimize the design of a more complex component; 3) demonstration that optimized fiber orientation using TFP can exceed performance of conventional textile composite materials and can open new applications currently limited to metallic components; 4) Demonstration of performance and cost benefits of the TFP process as compared to metallic and conventional textile composites. Recommendations for follow-on work include development of design allowables to assess the impact of high temperature/moisture exposure or saturation during loading, tracking the impact of stitching needle wear on the performance of parts and ability to stitch thicker preforms, using TFP preforms as local reinforcement at areas of bearing or complex loading, and topology optimization of components by tow steering. The expertise developed during the course of this project can be leveraged to provide commercial engineering design and fabrication services using TFP. UDRI is in the process of formalizing their partnership with Spintech, who will serve as the commercialization partner for this technology and provide molding services and deliver finished components to the end user. UDRI will continue to produce the preforms until the economics allow Spintech to procure its own TFP equipment or lease UDRI equipment, at which point UDRI will step away from manufacture and serve as the engineering and design lead on product development.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Single-Vector Calibration of Wind-Tunnel Force Balances

An improved method of calibrating a wind-tunnel force balance involves the use of a unique load application system integrated with formal experimental design methodology. The Single-Vector Force Balance Calibration System (SVS) overcomes the productivity and accuracy limitations of prior calibration methods. A force balance is a complex structural spring element instrumented with strain gauges for measuring three orthogonal components of aerodynamic force (normal, axial, and side force) and three orthogonal components of aerodynamic torque (rolling, pitching, and yawing moments). Force balances remain as the state-of-the-art instrument that provide these measurements on a scale model of an aircraft during wind tunnel testing. Ideally, each electrical channel of the balance would respond only to its respective component of load, and it would have no response to other components of load. This is not entirely possible even though balance designs are optimized to minimize these undesirable interaction effects. Ultimately, a calibration experiment is performed to obtain the necessary data to generate a mathematical model and determine the force measurement accuracy. In order to set the independent variables of applied load for the calibration 24 NASA Tech Briefs, October 2003 experiment, a high-precision mechanical system is required. Manual deadweight systems have been in use at Langley Research Center (LaRC) since the 1940s. These simple methodologies produce high confidence results, but the process is mechanically complex and labor-intensive, requiring three to four weeks to complete. Over the past decade, automated balance calibration systems have been developed. In general, these systems were designed to automate the tedious manual calibration process resulting in an even more complex system which deteriorates load application quality. The current calibration approach relies on a one-factor-at-a-time (OFAT) methodology, where each independent variable is incremented individually throughout its full-scale range, while all other variables are held at a constant magnitude. This OFAT approach has been widely accepted because of its inherent simplicity and intuitive appeal to the balance engineer. LaRC has been conducting research in a "modern design of experiments" (MDOE) approach to force balance calibration. Formal experimental design techniques provide an integrated view to the entire calibration process covering all three major aspects of an experiment; the design of the experiment, the execution of the experiment, and the statistical analyses of the data. In order to overcome the weaknesses in the available mechanical systems and to apply formal experimental techniques, a new mechanical system was required. The SVS enables the complete calibration of a six-component force balance with a series of single force vectors.

Parker, P. A.↗
DOE OSTI2022

The structure of cluster merger shocks: turbulent width and the electron heating time-scale

We present a new 2MsChandra observation of the cluster merger Abell 2146, which hosts two huge M ~ 2 shock fronts each ~500 kpc across. For the first time, we resolve and measure the width of cluster merger shocks. The best-fitting width for the bow shock is 17 ± 1kpc and for the upstream shock is 10.7 ± 0.3 kpc. A narrow collisionless shock will appear broader in projection if its smooth shape is warped by local gas motions. We show that both shock widths are consistent with collisionless shocks blurred by local gas motions of 290 ± 30 km s –1 . The upstream shock forms later on in the merger than the bow shock and is therefore expected to be significantly narrower. From the electron temperature profile behind the bow shock, we measure the time-scale for the electrons and ions to come back into thermal equilibrium. We rule out rapid thermal equilibration of the electrons with the shock-heated ions at the 6σ level. The observed temperature profile instead favours collisional equilibration. For these cluster merger shocks, which have low sonic Mach numbers and propagate through a high β plasma, we find no evidence for electron heating over that produced by adiabatic compression. Our findings are expected to be valid for collisionless shocks with similar parameters in other environments and support the existing picture from the solar wind and supernova remnants. Furthermore, the upstream shock is consistent with this result but has a more complex structure, including a ~2ke V increase in temperature ~50 kpc ahead of the shock.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2020

A Multi-scaled Analysis of Forest Structure using Individual-Based Modeling in a Costa Rican Rainforest

Consideration of scale is essential when examining structural relationships in forests. In this study, we present a parameterization of the FORMIND individual-based forest model for old growth Atlantic lowland rainforest in La Selva, Costa Rica. Results show that the simulated forest reproduces the structural complexity of Costa Rican rainforest within 2.3% of aboveground biomass values, based on comparisons with CARBONO inventory plot data. The Costa Rica FORMIND simulation was then used to investigate the relationship between canopy height and aboveground biomass (AGB), leaf area index (LAI) and gross primary productivity (GPP) at different spatial scales (20 × 20 m, 60 × 60 m, 100mx100m). The relationship between aboveground biomass and height is of particular importance toward the calibration of various remote sensing products including lidar and radar, whereas the LAI and GPP relationships are understudied in this context. We found that the relationship between all three variables and height varies considerably: the relationship is stronger at finer scales and weaker at coarser resolution. However, in all three comparisons, RMSE also decreased as scales coarsened, with the largest difference shown between 100 m and 10 m resolutions in relating AGB to Lorey's height (R^2 decreased by 0.3; RMSE decreased by 114.5 Mg/ha). This suggests that a trade-off between accuracy and precision exists, and further highlights the importance of spatial scale in determining the relatability of forest structure variables.

A.H.Armstrong↗
DOE OSTI2025

Alkaline Earth-Based Ternary Chalcogenide Nanocrystals: Cadmium- and Lead-Free Optical Materials

As some of the most abundant elements on the Earth’s crust, alkaline earths bear great potential in Cd- and Pb-free catalytic, energy conversion, and light-emitting devices. Further, because large electropositive alkaline earths (Ae) can adopt high coordination numbers, they offer structural complexity beyond the tetrahedral (c-Si, II–VI, III–V) or octahedral (IV–VI) atomic sites that─with the notable exception of halide perovskites─are ubiquitous among nanocrystalline semiconductors. Here, in this work, we present a general route to photoluminescent 6–125 nm nanocrystals of ternary AeIn 2 Ch 4 semiconductors (Ae = Sr, Ba; Ch = S, Se) featuring eight- (Ae) as well as four-coordinate (In and Ch) atomic sites. Powder X-ray diffraction, electron microscopy, optical absorption, photoluminescence, and solid-state (ss)NMR spectroscopies attest to the ternary composition and phase purity of the nanocrystals. Continuous shape measures pinpoint the degree of distortion of individual crystallographic sites from ideal coordination polyhedra, allowing us to identify two very distinct types of Se coordination environments. Based on their higher order, pseudo-3-fold rotational symmetry, we assign 77 Se ssNMR peaks with negligible chemical shift anisotropy (CSA) to pyramidalized Se sites with vacant-trigonal bipyramid-like geometries and those with larger CSA to lower symmetry Se sites with seesaw-distorted geometries. Calculations help to better understand the electronic band structure of these materials. The nanocrystals are stable at room temperature in open air for several weeks, and some compositions up to 1000 °C under Ar, making them strong candidates for practical applications.

alkaline earth↗
NASA NTRS2011

The Structure of Titan's Atmosphere from Cassini Radio Occultations

We present results from the two radio occultations of the Cassini spacecraft by Titan in 2006, which probed mid-southern latitudes. Three of the ingress and egress soundings occurred within a narrow latitude range, 31.34 deg S near the surface, and the fourth at 52.8 deg S. Temperature - altitude profiles for all four occultation soundings are presented, and compared with the results of the Voyager 1 radio occultation (Lindal et al., 1983), the HASI instrument on the Huygens descent probe (Fulchignoni et al., 2005), and Cassini CIRS results (Flasar et al., 2005; Achterberg et al., 2008b). Sources of error in the retrieved temperature - altitude profiles are also discussed, and a major contribution is from spacecraft velocity errors in the reconstructed ephemeris. These can be reduced by using CIRS data at 300 km to make along-track adjustments of the spacecraft timing. The occultation soundings indicate that the temperatures just above the surface at 31-34 deg S are about 93 K, while that at 53 deg S is about 1 K colder. At the tropopause, the temperatures at the lower latitudes are all about 70 K, while the 53 deg S profile is again 1 K colder. The temperature lapse rate in the lowest 2 km for the two ingress (dawn) profiles at 31 and 33 deg S lie along a dry adiabat except within approximately 200m of the surface, where a small stable inversion occurs. This could be explained by turbulent mixing with low viscosity near the surface. The egress profile near 34 deg S shows a more complex structure in the lowest 2 km, while the egress profile at 53 deg S is more stable.

Schinder, Paul J.↗
DOE OSTI2020

Characterizing the uppermost 100 m structure of the San Jacinto fault zone southeast of Anza, California, through joint analysis of geological, topographic, seismic and resistivity data

We present results from complementary geological, topographic, seismic and electrical resistivity surveys at the Sagebrush Flat (SGB) site along the Clark fault (CF) strand of the San Jacinto fault zone trifurcation area southeast of Anza, California. Joint interpretation of these data sets, each with unique spatiotemporal sensitivities, allow us to better characterize the shallow (<100 m) fault zone at this structurally complex site. Geological mapping at the surface shows the CF has three main subparallel strands within a <100 m zone with varying degrees of rock damage. These strands intersect units of banded gneiss and tonalite, and various sedimentary units. Near the surface, the weathered but more intact tonalite and gneiss to the southwest have relatively high VP. The low-lying flat sedimentary basins around the two southwestern-most CF strands and elevated damaged gneiss to the northeast have lowest VP <500 m s–1. The high relief of the northeast gneiss unit may in part be explained by its extensive damage and inferred increased relative rock uplift. Resistivity imaging shows the unconsolidated dry basin sediments (maximum >1300 Ohm.m) contrasted against the compacted fine-grained (potentially wet) materials within the CF core and the Bautista Formation (minimum <40 Ohm.m), which is slightly elevated above the flat basins. The inverse relationship between VP (increases) and resistivity (decreases) in the uppermost ~15 m can be characterized as log–log linear with slopes of –2.6 to –4. At depths >30 m, the velocity heterogeneity near the surface merges into larger-scale structures that are generally slower on the northeast side of the CF core compared to the southwest side (as much as ~40 per cent reduction in average VP). A previous study revealed a 20–37 per cent variability in peak ground velocities across the SGB site from local earthquakes. The upper end of that range is associated with the near-surface unconsolidated sedimentary basins and northeast damaged gneiss unit. Preliminary analysis of time-dependent topography mostly shows effects of changing vegetation and anthropogenic activity.

Geochemistry & Geophysics↗
DOE OSTI2022

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Ice is one of the most important and interesting molecular crystals, exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now 20 distinct polymorphs; a structural diversity that arises from a delicate interplay of hydrogen bonding and van der Waals dispersion forces. This wealth of structures provides a stern test of electronic structure theories, with Density Functional Theory (DFT) often not able to accurately characterize the relative energies of the various ice polymorphs. Thanks to recent advances that enable the accurate and efficient treatment of molecular crystals with Diffusion Monte Carlo (DMC), we present here the DMC-ICE13 dataset; a dataset of lattice energies of 13 ice polymorphs. This dataset encompasses the full structural complexity found in the ambient and high-pressure molecular ice polymorphs, and when experimental reference energies are available, our DMC results deliver sub-chemical accuracy. Using this dataset, we then perform an extensive benchmark of a broad range of DFT functionals. Of the functionals considered, revPBE-D3 and RSCAN reproduce reference absolute lattice energies with the smallest error, while optB86b-vdW and SCAN+rVV10 have the best performance on the relative lattice energies. Our results suggest that a single functional achieving reliable performance for all phases is still missing, and that care is needed in the selection of the most appropriate functional for the desired application. The insights obtained here may also be relevant to liquid water and other hydrogen-bonded and dispersion-bonded molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Analysis of Composite Panel-Stiffener Debonding Using a Shell/3D Modeling Technique

Interlaminar fracture mechanics has proven useful for characterizing the onset of delaminations in composites and has been used successfully primarily to investigate onset in fracture toughness specimens and laboratory size coupon type specimens. Future acceptance of the methodology by industry and certification authorities, however, requires the successful demonstration of the methodology on the structural level. For this purpose, a panel was selected that is reinforced with stiffeners. Shear loading causes the panel to buckle, and the resulting out-of-plane deformations initiate skin/stiffener separation at the location of an embedded defect. A small section of the stiffener foot, web and noodle as well as the panel skin in the vicinity of the delamination front were modeled with a local 3D solid model. Across the width of the stiffener foot, the mixedmode strain energy release rates were calculated using the virtual crack closure technique. A failure index was calculated by correlating the results with a mixed-mode failure criterion of the graphite/epoxy material. Computed failure indices were compared to corresponding results where the entire web was modeled with shell elements and only a small section of the stiffener foot and panel were modeled locally with solid elements. Including the stiffener web in the local 3D solid model increased the computed failure index. Further including the noodle and transition radius in the local 3D solid model changed the local distribution across the width. The magnitude of the failure index decreased with increasing transition radius and noodle area. For the transition radii modeled, the material properties used for the noodle area had a negligible effect on the results. The results of this study are intended to be used as a guide for conducting finite element and fracture mechanics analyses of delamination and debonding in complex structures such as integrally stiffened panels.

Krueger, Ronald↗
DOE OSTI2022

Hidden Local Symmetry Breaking in a Kagome-Lattice Magnetic Weyl Semimetal

Exploring the relationship between intriguing physical properties and structural complexity is a central topic in studying modern functional materials. Co 3 Sn 2 S 2 , a newly discovered kagome-lattice magnetic Weyl semimetal, has triggered intense interest owing to the intimate coupling between topological semimetallic states and peculiar magnetic properties. However, the origins of the magnetic phase separation and spin glass state below T C in this ordered compound are two unresolved yet important puzzles in understanding its magnetism. Here, we report the discovery of local symmetry breaking surprisingly co-emerges with the onset of ferromagnetic order in Co 3 Sn 2 S 2 , by a combined use of neutron total scattering and half-polarized neutron diffraction. An anisotropic distortion of the cobalt kagome lattice at the atomic/nano level is also found, with distinct distortion directions among the two Co1 and four Co2 atoms. The mismatch of local and average symmetries occurs below T C , indicating that Co 3 Sn 2 S 2 evolves to an intrinsically lattice disordered system when the ferromagnetic order is established. The local symmetry breaking with intrinsic lattice disorder provides new understanding of the puzzling magnetic properties. Our density functional theory (DFT) calculation indicates that the local symmetry breaking is expected to reorient local ferromagnetic moments, unveiling the existence of the ferromagnetic instability associated with the lattice instability. Furthermore, DFT calculation unveils that the local symmetry breaking could affect the Weyl property by breaking the mirror plane. In conclusion, our findings highlight the fundamentally important role that the local symmetry breaking plays in advancing our understanding on the magnetic and topological properties in Co 3 Sn 2 S 2 , which may draw attention to explore the overlooked local symmetry breaking in Co 3 Sn 2 S 2 , its derivatives and more broadly in other topological Dirac/Weyl semimetals and kagome-lattice magnets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds

Yb 14 MnSb 11 and Yb 14 MgSb 11 have rapidly risen to prominence as high-performing p-type thermoelectric materials. However, the fairly complex crystal structure of A 14 MX 11 Zintl compounds renders the interpretation of the electronic band structure obscure, making it difficult to chemically guide band engineering and optimization efforts. In this work, we delineate the valence-balanced Zintl chemistry of A 14 MX 11 compounds using the molecular orbital theory. By analyzing the electronic band structures of Yb 14 MgSb 11 and Yb 14 AlSb 11 , we show that the conduction band minimum is composed of either an antibonding molecular orbital originating from the (Sb 3 ) 7– trimer or a mix of atomic orbitals of A, M, and X. The singly degenerate valence band is comprised of non-bonding Sb pz orbitals primarily from the Sb atoms in the (MSb 4 ) m– tetrahedra and of isolated Sb atoms distributed throughout the unit cell. Such a chemical understanding of the electronic structure enables strategies to engineer electronic properties (e.g., the bandgap) of A 14 MX 11 compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Covalent labeling of the Arabidopsis plasma membrane H + ‐ ATPase reveals 3D conformational changes involving the C‐terminal regulatory domain

The plasma membrane proton pump is the primary energy transducing, electrogenic ion pump of the plasma membrane in plants and fungi. Compared to its fungal counterpart, the plant plasma membrane proton pump's regulatory C‐terminal domain (CTD) contains an additional regulatory segment that links multiple sensory pathways regulating plant cell length through phosphorylation and recruitment of regulatory 14‐3‐3 proteins. However, a complete structural model of a plant proton pump is lacking. Here, we performed covalent labeling with mass spectrometric analysis (CL‐MS) on the Arabidopsis pump AHA2 to identify potential interactions between the CTD and the catalytic domains. Our results suggest that autoinhibition in the plant enzyme is much more structurally complex than in the fungal enzyme.

Blackburn, Matthew R. [Department of Biochemistry ↗